ChemSpider 2D Image | 3-(3-Chlorophenyl)-1-methyl-1-[2-(2-pyridinyl)ethyl]urea | C15H16ClN3O

3-(3-Chlorophenyl)-1-methyl-1-[2-(2-pyridinyl)ethyl]urea

  • Molecular FormulaC15H16ClN3O
  • Average mass289.760 Da
  • Monoisotopic mass289.098175 Da
  • ChemSpider ID2092489

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-(3-Chlorophenyl)-1-methyl-1-[2-(2-pyridinyl)ethyl]urea [ACD/IUPAC Name]
3-(3-Chlorophényl)-1-méthyl-1-[2-(2-pyridinyl)éthyl]urée [French] [ACD/IUPAC Name]
3-(3-Chlorphenyl)-1-methyl-1-[2-(2-pyridinyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
N'-(3-chlorophenyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]urea
Urea, N'-(3-chlorophenyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]- [ACD/Index Name]
3-(3-chlorophenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
3-(3-Chloro-phenyl)-1-methyl-1-(2-pyridin-2-yl-ethyl)-urea
3-(3-chlorophenyl)-1-methyl-1-[2-(pyridin-2-yl)ethyl]urea
708211-06-7 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00155187 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 89.72
    ACD/KOC (pH 5.5): 803.36
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.23
    ACD/KOC (pH 7.4): 1058.68
    Polar Surface Area: 45 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 228.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  713.9
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3273
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0632  (months      )
   Biowin4 (Primary Survey Model) :   3.1771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1361
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 14.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  65.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3442 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6394
      Log Koc:  3.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.640 (BCF = 43.62)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.868E+009  hours   (4.112E+008 days)
    Half-Life from Model Lake : 1.076E+011  hours   (4.485E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03e-006       6.69         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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